1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 759309
• 分子式: C16H25ClN2O3
• 平均质量: 328.8343
• 单一同位素质量: 328.15537035
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CC(CC1)(CN(C)C)O
• Canonical SMILES: COc1c(CN2CCC(C2)(O)CN(C)C)cc(cc1OC)Cl
• InChI: InChI=1S/C16H25ClN2O3/c1-18(2)10-16(20)5-6-19(11-16)9-12-7-13(17)8-14(21-3)15(12)22-4/h7-8,20H,5-6,9-11H2,1-4H3
• InChIKey: CGDSJJQJSNIYEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• 别名: 1-(5-chloro-2,3-dimethoxybenzyl)-3-[(dimethylamino)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.002621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4367242
• LogD (pH = 7.4): -0.59876686
• Log P: 1.4038578
• 摩尔折射率: 89.0995 cm^3
• 极化性: 34.911358 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.05
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6